2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride

C24H22Cl3F3N8O2 — CID 87534116

About 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride

2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride (PubChem CID 87534116) has the molecular formula C24H22Cl3F3N8O2 and a molecular weight of 617.85 g/mol. Its IUPAC name is 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride
• PubChem CID: 87534116
• Molecular Formula: C24H22Cl3F3N8O2
• Molecular Weight: 617.85 g/mol
• Exact Mass: 616.09
• IUPAC Name: 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride
• SMILES: Cl.Cl.NC(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4ccc5ccnn5c4)c(Cl)c3)c21)C(F)(F)F
• InChI: InChI=1S/C24H20ClF3N8O2.2ClH/c25-17-11-14(1-4-19(17)38-16-3-2-15-5-7-33-36(15)12-16)34-22-20-18(31-13-32-22)6-9-35(20)10-8-30-23(37)21(29)24(26,27)28;;/h1-7,9,11-13,21H,8,10,29H2,(H,30,37)(H,31,32,34);2*1H
• InChIKey: RORIGJTXRUYCGQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 124.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.85
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride?

The IUPAC name of 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride (CID 87534116) is 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride.

What is the SMILES notation for 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride?

The canonical SMILES for 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride is Cl.Cl.NC(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4ccc5ccnn5c4)c(Cl)c3)c21)C(F)(F)F.

What is the InChIKey of 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride?

The InChIKey is RORIGJTXRUYCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N8O2.2ClH/c25-17-11-14(1-4-19(17)38-16-3-2-15-5-7-33-36(15)12-16)34-22-20-18(31-13-32-22)6-9-35(20)10-8-30-23(37)21(29)24(26,27)28;;/h1-7,9,11-13,21H,8,10,29H2,(H,30,37)(H,31,32,34);2*1H.

What are the key properties of 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride?

2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride has a molecular weight of 617.85 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3,3,3-trifluoropropanamide;dihydrochloride is sourced from PubChem (CID 87534116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).